Speakers

Computational Studies of Small Molecule Activation at Catalytic Sites in Biological and Non-Biological Environments

Hajime Hirao

City University of Hong Kong

Nov. 30 17:35~18:00

Abstract

Small-molecule activation is an important goal of catalysis research with broad implications for addressing humankind’s grand challenges associated with energy production and healthcare. Computational chemistry can aid in identifying key factors that enable chemically challenging small-molecule activation reactions. Using quantum mechanics (QM) methods such as density functional theory (DFT), periodic DFT, QM/QM’, and QM/MM calculations, we have been investigating such chemical reactions taking place in a wide range of molecular systems of different sizes. For example, we have recently studied a model reaction in which earth-abundant vanadium, air, and visible light to perform C–C bond cleavage reaction, which may be used for photocatalytic lignin degradation in the future. We have also been performing QM/MM calculations of enzymatic CO oxidation, C–H bond activation in a metal–organic framework (MOF), a MOF-catalyzed asymmetric ring-opening reaction, etc. We are also developing efficient computational methods and algorithms, in the hope that our new computational methods will expand the capability of computational chemistry and thereby enable one to simulate the behavior of complex molecular systems with higher reliability and predictability in the future.